LAMMPS (9 Nov 2016)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
  using 1 OpenMP thread(s) per MPI task

units           lj
lattice         fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
boundary        f f f

region          ball   sphere   0.0 0.0 0.0 5.0
region          box    block  -10 10 -10 10 -10 10
region          half   block  -10  0 -10 10 -10 10

# add molecule ids so we can use chunk/atom
fix             0   all property/atom mol ghost yes

create_box      2  box
Created orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796)
  1 by 1 by 1 MPI processor grid
create_atoms    1  region ball
Created 2123 atoms

pair_style      lj/cut 4.0
pair_coeff      * *  1.0 1.0
mass            *    1.0
set             group all mol 1
  2123 settings made for mol

# label half the sphere with a different type for better visualization
set             region half   type 2
  1142 settings made for type

# use a dynamic group (may require a patch to fix addtorque with older versions of LAMMPS)
group           ball   dynamic all   region ball
dynamic group ball defined

neigh_modify    delay 2  every 1  check yes

minimize        0.0  0.0    1000  10000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168)
Neighbor list info ...
  1 neighbor list requests
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.3
  ghost atom cutoff = 4.3
  binsize = 2.15 -> bins = 16 16 16
Memory usage per processor = 3.68322 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -6.2285099            0   -6.2285099  -0.38871568 
    1000            0   -7.3616908            0   -7.3616908 -9.1828951e-16 
Loop time of 12.4181 on 1 procs for 1000 steps with 2123 atoms

100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = max iterations
  Energy initial, next-to-last, final = 
        -6.22850993032     -7.36169083402     -7.36169083402
  Force two-norm initial, final = 197.762 3.3539e-12
  Force max component initial, final = 7.88704 1.52475e-13
  Final line search alpha, max atom move = 1 1.52475e-13
  Iterations, force evaluations = 1000 1994

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.282     | 12.282     | 12.282     |   0.0 | 98.91
Neigh   | 0.06315    | 0.06315    | 0.06315    |   0.0 |  0.51
Comm    | 0.000443   | 0.000443   | 0.000443   |   0.0 |  0.00
Output  | 2.7e-05    | 2.7e-05    | 2.7e-05    |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.07231    |            |       |  0.58

Nlocal:    2123 ave 2123 max 2123 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270799 ave 270799 max 270799 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270799
Ave neighs/atom = 127.555
Neighbor list builds = 11
Dangerous builds = 0
reset_timestep  0

velocity        all create 1.2 12351235

fix             1   all  nve
fix             2   all  wall/reflect  xlo EDGE xhi EDGE ylo EDGE yhi EDGE zlo EDGE zhi EDGE

compute 1 all chunk/atom molecule
compute 2 ball omega/chunk 1
compute 3 ball inertia/chunk 1

# compute rotational kinetic energy: 1/2 * I * omega**2
variable r_ke_x equal c_2[1][1]*c_2[1][1]*c_3[1][1]*0.5
variable r_ke_y equal c_2[1][2]*c_2[1][2]*c_3[1][2]*0.5
variable r_ke_z equal c_2[1][3]*c_2[1][3]*c_3[1][3]*0.5

# output moments of inertia for x,y,z and angular velocity as well as rotational kinertic energy

thermo_style custom step ke pe c_3[1][1] c_3[1][2] c_3[1][3] c_2[1][1] c_2[1][2] c_2[1][3] v_r_ke_x v_r_ke_y v_r_ke_z
thermo 500

# dump 1 all atom 100 dump.lammpstrj

# dump 2 all movie 10 ball.mp4 type mass

# equilibration w/o torque added
run 1000 post no
WARNING: One or more dynamic groups may not be updated at correct point in timestep (../fix_group.cpp:153)
Neighbor list info ...
  1 neighbor list requests
  update every 1 steps, delay 2 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.3
  ghost atom cutoff = 4.3
  binsize = 2.15 -> bins = 16 16 16
Memory usage per processor = 2.68359 Mbytes
Step KinEng PotEng c_3[1][1] c_3[1][2] c_3[1][3] c_2[1][1] c_2[1][2] c_2[1][3] v_r_ke_x v_r_ke_y v_r_ke_z 
       0    1.7991521   -7.3616908    51125.265    51125.265    51125.265 0.0034331372 -0.0045852283 0.0091015032   0.30129221   0.53743693     2.117541 
     500    0.8882476     -6.43927    52585.112    52205.936    52112.109 0.0033058719 -0.0043753253 0.0089502237    0.2873458   0.49970143    2.0872595 
    1000   0.79407357    -6.337372    53754.145    54093.977    53787.624 0.0033214912 -0.0042125031 0.0090171557   0.29651603   0.47995375    2.1867116 
Loop time of 4.26119 on 1 procs for 1000 steps with 2123 atoms

100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

# start spinning the ball. rotation around z should increase and Erot_z should grow
fix 4 ball addtorque 0.0 0.0 200.0
run 10000 upto  post no
WARNING: One or more dynamic groups may not be updated at correct point in timestep (../fix_group.cpp:153)
Memory usage per processor = 2.68359 Mbytes
Step KinEng PotEng c_3[1][1] c_3[1][2] c_3[1][3] c_2[1][1] c_2[1][2] c_2[1][3] v_r_ke_x v_r_ke_y v_r_ke_z 
    1000   0.79407357    -6.337372    53754.145    54093.977    53787.624 0.0033214912 -0.0042125031 0.0090171557   0.29651603   0.47995375    2.1867116 
    1500   0.68685306   -6.2226287    55026.889    54809.958    55224.858 0.0026096779 -0.0039390202   0.01797948   0.18737807   0.42521238    8.9260406 
    2000   0.65370325   -6.1832475    54914.897    55655.542    55405.781 0.0029310978 -0.0040761978  0.025816421   0.23589612   0.46236922    18.463634 
    2500   0.69337585   -6.2170462     54604.66    54800.001    54488.865 0.0028821313 -0.0045216915  0.035781895   0.22679174   0.56021203    34.882245 
    3000   0.76778067   -6.2850756    53423.198    53620.349    53692.133  0.004088872 -0.004451787  0.044703139   0.44658786   0.53133496     53.64839 
    3500   0.79707238   -6.3044974    53055.225    53071.129    52927.537 0.0036751739 -0.0037584362  0.054889715    0.3583059    0.3748372    79.732181 
    4000   0.80746429   -6.3010044    53519.853    53643.284    54058.105  0.003813517 -0.0041637733  0.062983015   0.38916725   0.46500703    107.22047 
    4500   0.81206394   -6.2884719    53371.354    53883.202    53854.559   0.00385001 -0.003643712  0.072544638   0.39555051   0.35769386    141.71085 
    5000   0.81648687   -6.2737414    53776.764    54233.367    53762.425 0.0024484228 -0.0043310965  0.080673643   0.16118978   0.50866551    174.94929 
    5500   0.81888245   -6.2572796     53908.22    53502.342    54717.506 0.0037110524  -0.00327586  0.088836946   0.37120958   0.28707375    215.91536 
    6000   0.86533749   -6.2804248    53687.533    53571.135    53536.171 0.0025223465 -0.0047753224  0.099646475   0.17078626   0.61081016    265.79156 
    6500   0.88029206   -6.2719195     53344.67    53291.068    53298.665  0.003937416 -0.0033910578   0.10778737   0.41350774   0.30640427    309.61504 
    7000    0.9066019   -6.2714707    53928.646    53524.142    54003.175 0.0028500736 -0.0039730774   0.11855069   0.21902903    0.4224485     379.4875 
    7500   0.94601421   -6.2819912    53534.525    53547.598    53851.344 0.0028610722 -0.0049440438   0.12716472   0.21910969    0.6544472    435.41142 
    8000    0.9562253   -6.2626222    53486.577    53033.175    53858.803 0.0025501008 -0.0048075887   0.13526164   0.17391198   0.61287549    492.69254 
    8500   0.99679401   -6.2691139    53566.766    53721.523    53831.283 0.0034137155   -0.0039265   0.14392854    0.3121189   0.41412316    557.56894 
    9000    1.0371056   -6.2761647    53415.879    53605.078     53985.02 0.0029321914 -0.0046362889    0.1518846    0.2296281   0.57612526     622.6884 
    9500    1.0598491     -6.26216    53493.003    53049.859    53699.774 0.0032127038 -0.0050624912   0.16002437   0.27606311   0.67980256    687.56651 
   10000    1.1014855   -6.2654945     53418.49    53251.964     53867.56 0.0037330249 -0.0056278017   0.17103133   0.37220602   0.84330216    787.85924 
Loop time of 43.025 on 1 procs for 9000 steps with 2123 atoms

100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

# continue without adding more torque. rotation continues at fixed speed
unfix 4
run 5000
WARNING: One or more dynamic groups may not be updated at correct point in timestep (../fix_group.cpp:153)
Memory usage per processor = 2.68359 Mbytes
Step KinEng PotEng c_3[1][1] c_3[1][2] c_3[1][3] c_2[1][1] c_2[1][2] c_2[1][3] v_r_ke_x v_r_ke_y v_r_ke_z 
   10000    1.1014855   -6.2654945     53418.49    53251.964     53867.56 0.0037330249 -0.0056278017   0.17103133   0.37220602   0.84330216    787.85924 
   10500      1.07259   -6.2363698    52825.233    52896.327    55753.551 0.0035928335 -0.0050843805   0.16344484   0.34094601   0.68370948    744.70621 
   11000    1.0644214   -6.2282099    52016.795    51950.497    54922.101 0.0047316668 -0.0050149935   0.16196531   0.58229343   0.65328165    720.37919 
   11500    1.0887339   -6.2525622    52602.789    52903.594     54461.53 0.0044295697 -0.0046710153   0.16698036   0.51606197   0.57713546    759.26022 
   12000    1.0707466    -6.234719    52785.654    52997.192    54943.066 0.0057389353 -0.0030340721   0.16553451   0.86925773    0.2439353    752.76594 
   12500    1.0758302   -6.2397291    52375.734    52783.309    55011.986 0.0047029783 -0.0023526884   0.16493895   0.57922337   0.14608158    748.29657 
   13000    1.0716957   -6.2354221    52711.183    52788.224    55234.737 0.0034033406  -0.00206283   0.16427569   0.30526962   0.11231401    745.29615 
   13500     1.083667   -6.2475953    52698.902    52203.324    55102.881 0.0032012254 -0.0021366488   0.16381832   0.27002507   0.11916109    739.38261 
   14000     1.085106   -6.2490655    52767.613    52353.974    55225.438 0.0025647931 -0.0022235227    0.1636534   0.17355699   0.12942041    739.53587 
   14500    1.0838261   -6.2477856    52292.343    51995.567    54735.836  0.001794954 -0.0029396951   0.16409339  0.084239299   0.22466783    736.92607 
   15000    1.0827419   -6.2468971    51917.584    51388.833    54481.681 0.0017979486 -0.0025793756   0.16196568  0.083914884   0.17094953    714.60575 
Loop time of 22.7848 on 1 procs for 5000 steps with 2123 atoms

Performance: 94800.138 tau/day, 219.445 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.891     | 18.891     | 18.891     |   0.0 | 82.91
Neigh   | 3.5735     | 3.5735     | 3.5735     |   0.0 | 15.68
Comm    | 0.005778   | 0.005778   | 0.005778   |   0.0 |  0.03
Output  | 0.001862   | 0.001862   | 0.001862   |   0.0 |  0.01
Modify  | 0.27476    | 0.27476    | 0.27476    |   0.0 |  1.21
Other   |            | 0.0379     |            |       |  0.17

Nlocal:    2123 ave 2123 max 2123 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    242472 ave 242472 max 242472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 242472
Ave neighs/atom = 114.212
Neighbor list builds = 560
Dangerous builds = 0
Total wall time: 0:01:22
